Natural Product: NPC252684

Natural Product ID:  NPC252684
Common Name:   1-(Pyrrolidin-1-Yl)Dodeca-2,4-Dien-1-One
IUPAC Name:   (2E,4E)-1-pyrrolidin-1-yldodeca-2,4-dien-1-one
Synonyms:  
Molecular Formula:   C16H27NO
Standard InCHIKey:  UAIYHWLHQSKQLW-PEGOPYGQSA-N
Standard InCHI:  InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3/b9-8+,13-10+
Canonical SMILES:  CCCCCCC/C=C/C=C/C(=O)N1CCCC1
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO30128 Piper boehmeriaefolium Species Piperaceae Eukaryota Whole Plants PMID[21158422]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM 25241925
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000 nM 25241925
NPT133 Cell Line ZR-75-1 Homo sapiens IC50 > 40000 nM 25241925
NPT134 Cell Line SK-BR-3 Homo sapiens IC50 > 40000 nM 25241925
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 40000 nM 25241925
NPT90 Cell Line DU-145 Homo sapiens IC50 > 40000 nM 25241925
NPT91 Cell Line KB Homo sapiens IC50 > 40000 nM 25241925
NPT2 Others Unspecified IC50 > 40000 nM 25241925

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC252684 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9649 High Similarity NPC133923
0.9474 High Similarity NPC385
0.871 High Similarity NPC206660
0.8525 High Similarity NPC42477
0.791 Intermediate Similarity NPC96272
0.726 Intermediate Similarity NPC34672
0.7143 Intermediate Similarity NPC226982
0.7143 Intermediate Similarity NPC277341
0.6875 Remote Similarity NPC475975
0.6795 Remote Similarity NPC209232
0.6494 Remote Similarity NPC320667
0.6494 Remote Similarity NPC214125
0.6486 Remote Similarity NPC97614
0.6456 Remote Similarity NPC471768
0.641 Remote Similarity NPC46268
0.641 Remote Similarity NPC25513
0.6364 Remote Similarity NPC63284
0.6265 Remote Similarity NPC143344
0.6265 Remote Similarity NPC61321
0.6265 Remote Similarity NPC234822
0.6265 Remote Similarity NPC135639
0.6265 Remote Similarity NPC78058
0.625 Remote Similarity NPC127430
0.625 Remote Similarity NPC120699
0.618 Remote Similarity NPC474974
0.6143 Remote Similarity NPC470738
0.6056 Remote Similarity NPC477459
0.6056 Remote Similarity NPC477461
0.6024 Remote Similarity NPC473810
0.6 Remote Similarity NPC86452
0.6 Remote Similarity NPC76283
0.6 Remote Similarity NPC244256
0.5949 Remote Similarity NPC281154
0.593 Remote Similarity NPC157479
0.5926 Remote Similarity NPC28529
0.5921 Remote Similarity NPC90782
0.5897 Remote Similarity NPC326126
0.5882 Remote Similarity NPC207048
0.5862 Remote Similarity NPC17497
0.5862 Remote Similarity NPC305602
0.5862 Remote Similarity NPC324506
0.5854 Remote Similarity NPC267203
0.5854 Remote Similarity NPC77890
0.5854 Remote Similarity NPC132858
0.5843 Remote Similarity NPC17143
0.5843 Remote Similarity NPC53240
0.5843 Remote Similarity NPC47230
0.5823 Remote Similarity NPC470994
0.5814 Remote Similarity NPC319913
0.5814 Remote Similarity NPC147513
0.5806 Remote Similarity NPC267514
0.5806 Remote Similarity NPC145755
0.5802 Remote Similarity NPC308050
0.5789 Remote Similarity NPC23721
0.5783 Remote Similarity NPC477523
0.5763 Remote Similarity NPC217923
0.5747 Remote Similarity NPC322672
0.5738 Remote Similarity NPC208936
0.5738 Remote Similarity NPC67920
0.5738 Remote Similarity NPC287397
0.5738 Remote Similarity NPC298710
0.573 Remote Similarity NPC81195
0.5714 Remote Similarity NPC477524
0.5714 Remote Similarity NPC477688
0.5714 Remote Similarity NPC473661
0.5714 Remote Similarity NPC143516
0.5696 Remote Similarity NPC252503
0.5682 Remote Similarity NPC473525
0.5658 Remote Similarity NPC76869
0.5658 Remote Similarity NPC477460
0.5657 Remote Similarity NPC474804
0.5657 Remote Similarity NPC474973
0.5657 Remote Similarity NPC130898
0.5652 Remote Similarity NPC273023
0.5647 Remote Similarity NPC215474
0.5641 Remote Similarity NPC328895
0.5638 Remote Similarity NPC52820

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC252684 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.5854 Remote Similarity NPD529 Approved
0.5769 Remote Similarity NPD816 Approved
0.5769 Remote Similarity NPD815 Approved

Structure

External Identifiers

PubChem CID   10999431
ChEMBL   CHEMBL3338739
ZINC  

Physicochemical Properties

Molecular Weight:  249.21
ALogP:  -1.4918
MLogP:  3
XLogP:  5.177
# Rotatable Bonds:  10
Polar Surface Area:  20.31
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  18

Download Data

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Structure MOL file  
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Similar NPs/Drugs